QUICK FACTS
Created Jan 0001
Status Verified Sarcastic
Type Existential Dread
Keywords
comptox chemicals dashboard, environmental sciences, physicochemical properties, bioassay data, research center

CompTox Chemicals Dashboard

“The CompTox Chemicals Dashboard stands as a rather necessary, if entirely unsurprising, repository of chemical information, primarily orchestrated by the U.S....”

Contents
  • 1. Overview
  • 2. Etymology
  • 3. Cultural Impact

The CompTox Chemicals Dashboard stands as a rather necessary, if entirely unsurprising, repository of chemical information, primarily orchestrated by the U.S. Environmental Protection Agency (EPA). It’s a digital archive, if you will, charting the existence and potential implications of over 875,000 distinct chemical compounds. One might think such an extensive catalog would be self-evident, but here we are. This dashboard is less a gentle suggestion and more a comprehensive, data-rich resource specifically tailored for the intricate, often messy, field of environmental sciences . It grants access to a vast array of data, encompassing everything from the fundamental physicochemical properties of a substance to its more alarming bioassay data and all the associated information that one might, regrettably, need to know.

Contact

The primary custodians of this extensive data resource are located within the research apparatus of the Environmental Protection Agency , specifically the laboratory designated as the National Center for Computational Toxicology . They are, evidently, the ones who decided that cataloging the world’s chemical soup was a worthwhile endeavor.

Primary Citation

For those who demand proper attribution – and who doesn’t, in this age of intellectual property squabbles – the foundational work describing this endeavor is “The CompTox Chemistry Dashboard: a community data resource for environmental chemistry.” This was published in the Journal of Cheminformatics, volume 9, issue 1, page 61, on November 18, 2017. The article, penned by Antony J. Williams and his colleagues, carries the DOI 10.1186/s13321-017-0247-6, and is indexed under PMC 5705535 and PMID 29185060. It’s the kind of detail that makes academics nod sagely, or at least pretend to.

Access

The dashboard is, predictably, available online. You can find it at the rather straightforward web address: comptox.epa.gov/dashboard .

Download URL

For those who prefer to sift through data offline, or perhaps fear the ephemeral nature of internet connections, specific datasets can be downloaded. The same URL, comptox.epa.gov/dashboard/downloads , serves as the portal for such endeavors.

Miscellaneous

In terms of its legal standing, the data contained within the dashboard operates under a Public Domain license. This means, ostensibly, that anyone can use it without the usual labyrinthine legal entanglements. A rare moment of public utility, perhaps.

Data Release Frequency

New data, or at least updated data, is released with a rather disciplined cadence: every six months. This suggests an ongoing, relentless effort to keep pace with the ever-expanding universe of chemical information. Or perhaps it’s just a convenient bureaucratic cycle.

Curation Policy

The integrity of such a vast dataset is paramount, or so they say. To that end, the data within the CompTox Chemicals Dashboard is subjected to a policy of manual curation. This implies actual human beings, presumably with some level of expertise and caffeine, sifting through the information to ensure its accuracy. A quaint notion, perhaps, in our automated age, but sometimes the human touch is unavoidable, even if it’s prone to error.

The CompTox Chemicals Dashboard is not merely a static list; it’s a dynamic, freely accessible online database meticulously created and diligently maintained by the U.S. Environmental Protection Agency (EPA). It serves as a centralized hub, providing scientists, regulators, and the public with a comprehensive view of chemical information. This isn’t just about knowing a chemical exists; it’s about understanding its behavior and potential impact.

The database grants access to a multitude of data types, each offering a distinct facet of a chemical’s story. These include crucial physicochemical properties – the fundamental characteristics that dictate how a substance behaves – alongside detailed information on its environmental fate and transport , which describes how a chemical moves and transforms once released into the environment. Furthermore, it delves into human and environmental exposure pathways, detailing how organisms might come into contact with these substances. Most critically, it houses data on in vivo toxicity, derived from studies conducted in living organisms, and in vitro bioassay results, which are obtained from experiments performed in controlled laboratory environments, often using cells or tissues.

The utility of this dashboard extends beyond mere information provision. Both EPA scientists and their counterparts in other institutions actively leverage the wealth of data and the sophisticated predictive models embedded within the dashboard. Their primary objective is to facilitate the identification of chemicals that pose significant risks and therefore necessitate further, more rigorous testing. A secondary, but equally important, goal is to strategically reduce the reliance on animal testing, a practice that, while historically prevalent, is increasingly being challenged by ethical and scientific considerations. The dashboard provides a valuable platform for exploring alternative assessment methods.

Beyond its research applications, the CompTox Chemicals Dashboard plays a vital role in public transparency and outreach. It serves as a conduit for disseminating information stemming from key EPA Action Plans. A prominent example of this is the agency’s efforts surrounding perfluorinated alkylated substances (PFAS). These “forever chemicals,” as they’re often dubbed, represent a class of persistent environmental contaminants with widespread presence and concerning health implications. The dashboard provides a public window into the EPA’s ongoing assessments and regulatory actions concerning these ubiquitous compounds. 2 3

The journey of this dashboard began, rather modestly, under the name “Chemistry Dashboard.” Its inaugural version was unveiled to the public in 2016, a testament to the EPA’s evolving computational toxicology programs. 4 Since then, it has undergone several iterations and significant enhancements. The most recent publicly available release, version 3.0.5, represents a considerable expansion, now encompassing manually curated data for an impressive roster of over 875,000 chemicals. This latest iteration also seamlessly incorporates the most current data generated from the EPA’s pioneering Toxicity Forecaster (ToxCast) high-throughput screening program. 5

A significant aspect of the CompTox Chemicals Dashboard’s development has been its role as an aggregator. It has effectively consolidated and integrated data from several previously independent EPA databases into a single, cohesive package. This includes the ToxCast Dashboard , a dedicated platform for high-throughput toxicity data 6 ; the Endocrine Disruption Screening Program (EDSP) Dashboard , which focused on chemicals suspected of interfering with hormonal systems 7 ; and the Chemical and Products Database (CPDat) , a resource detailing chemical ingredients in various consumer products 8 . This consolidation has streamlined access to critical information, reducing the fragmentation that often plagues large scientific data initiatives.

Scope and Access

The CompTox Chemicals Dashboard isn’t just about quantity; it prides itself on the quality of its information. The database contains meticulously verified chemical structures and associated data that have undergone extensive curation and rigorous quality checks. This commitment to accuracy makes it an invaluable resource for analytical scientists, particularly those engaged in the complex and often frustrating process of structure identification of unknown compounds. 9 The precision here is not merely an academic nicety; it’s fundamental to accurate risk assessment and regulatory action.

For instance, the chemical hazard data presented within the dashboard is derived from a dual approach. It incorporates findings from traditional laboratory animal studies, which, despite their ethical debates, have historically been a cornerstone of toxicology. Crucially, it also integrates data from modern high-throughput screening (HTS) methods. This latter approach, a hallmark of the EPA’s ToxCast program , allows for the rapid assessment of thousands of chemicals against hundreds of biological targets, providing a more efficient, if not always perfectly analogous, means of identifying potential toxicity. 5 The ToxCast data within the database is particularly rich, offering detailed insights into the specific assays utilized, their response potency, and overall efficacy. These critical biological activity data points are conveniently organized and accessible via the dashboard’s dedicated “bioactivity” tab. For a concrete example, one can easily navigate to the [ToxCast bioactivity data view for Bisphenol A ](/Bisphenol_A), a compound whose ubiquitous presence and endocrine-disrupting properties make it a subject of considerable public and scientific concern.

Access to the wealth of information within the Chemicals Dashboard is designed with flexibility in mind. Users can engage with the data through a user-friendly web interface, allowing for interactive exploration and targeted searches. Alternatively, for those who require more extensive analysis or integration with other systems, specific sets of data can be downloaded for offline use. The “Lists” tab within the dashboard is a particularly useful feature, enabling users to browse and download predefined groups of related chemicals. These groupings are intelligently organized based on their relevance to specific research topics – for example, lists of additives found in cigarettes, or chemicals known to exhibit neurodevelopmental effects. This targeted access streamlines research efforts by providing curated subsets of data.

The online dashboard offers a robust search functionality, accommodating various common identifiers and descriptors. Searches can be initiated using broad categories like product or use categories, or by specific biological targets such as assay or gene names. More precise searches can be performed using a chemical’s systematic name, a common synonym, its universally recognized CAS Registry Number , the internal DSSTox Substance ID, or its InChIKey . For those delving into the more physical aspects of chemistry, the “Advanced Search” tab permits searches based on a chemical’s exact mass or its molecular formula . Furthermore, for researchers dealing with large cohorts of compounds, a powerful batch search function allows for simultaneous queries of multiple chemicals using identifiers such as Chemical Name, CASRN, InChIKey, DSSTox Substance ID, DSSTox Compound ID, InChIKey Skeleton, MS-Ready Formula, Exact Formula, or Monoisotopic Mass . This array of search options ensures that virtually any piece of identifying information can serve as a gateway to the dashboard’s data.

Other Functions

Beyond its core data repository and search capabilities, the CompTox Chemicals Dashboard integrates several sophisticated tools designed to enhance its utility for toxicological assessment and research.

Abstract Sifter Module

One such integrated tool is the Generalized Read-Across (GenRA). This automated read-across tool is a testament to the ongoing effort to streamline and standardize toxicity prediction. Read-across is a method where toxicity data for one chemical is used to predict the toxicity of a similar, but untested, chemical. GenRA’s design aims to preserve the nuanced expert consideration that is inherent in traditional read-across methodologies, while simultaneously automating the often tedious and subjective chemical selection process. The goal, evidently, is to provide more efficient and consistent predictions of chemical toxicity, reducing the reliance on costly and time-consuming de novo testing. 10

The Dashboard also offers a web-based iteration of the “Abstract Sifter,” a tool invaluable for navigating the overwhelming volume of scientific literature. This module allows users to efficiently search existing scientific literature sources, including prominent databases like PubMed , Google Scholar , and internal EPA reports such as those from the Provisional Peer Reviewed Toxicity Values (PPRTV) and the EPA Integrated Risk Information System (IRIS). 11 In an age where information overload is the norm, such a sifter is less a luxury and more a necessity for anyone attempting to stay abreast of chemical research.

Furthermore, for predictive toxicology and chemistry, the “predictions” tab offers real-time QSAR (Quantitative Structure-Activity Relationship) predictions. These models estimate various physicochemical properties and toxicity endpoints based on a chemical’s molecular structure. This provides a rapid, initial assessment of potential hazards without the need for physical experimentation, though, as with all models, their accuracy is dependent on the quality of the underlying data and the appropriateness of the model itself.

Supporting Mass Spectrometry

The dashboard extends its utility significantly into the realm of mass spectrometry , a critical analytical technique for identifying and quantifying chemical substances. It offers robust support for mass spectrometry applications by facilitating searches against its vast chemical data based on precise mass and molecular formula . This capability has proven particularly invaluable in non-targeted analysis (NTA) studies, where researchers are actively searching for “known unknowns ” – that is, compounds whose existence is theoretically possible but whose presence in a sample is yet to be confirmed. 12 The dashboard effectively serves as a comprehensive reference library for identifying these elusive substances.

Both targeted mass spectrometry , which focuses on specific, pre-defined compounds, and non-targeted mass spectrometry, which aims to identify all detectable compounds in a sample, are supported by the dashboard’s capabilities. A key innovation in this regard is the use of “MS-Ready” forms of chemical compounds for searches. This concept addresses a common challenge in mass spectrometry: the discrepancy between a chemical’s theoretical structure and its actual detected form in an instrument. Essentially, individual chemical substances are analytically pre-processed or “collapsed” into a form that would predictably be detected by mass spectrometry. This involves, for instance, desalted and neutralized salts, and the separation of multi-component chemicals into their individual constituent parts. 13 This ensures that when a mass spectrometer detects a certain mass-to-charge ratio, the dashboard can accurately link it back to its most probable chemical identity, significantly aiding in the unambiguous identification of environmental contaminants.

See also

For those whose curiosity persists, or perhaps for the sake of completeness, other related resources exist:

References

  • 1 Williams, Antony J.; et al. (2017-11-18). “The CompTox Chemistry Dashboard: a community data resource for environmental chemistry”. Journal of Cheminformatics. 9 (1): 61. doi :10.1186/s13321-017-0247-6. PMC 5705535. PMID 29185060.
  • 2 Keyt, Bryan; Lee, Thomas; Poplawski, Steven (27 March 2019). “EPA Announces Per- and Polyfluoroalkyl Substances (PFAS) Action Plan: Overview and Next Steps”. JD Supra. Retrieved 21 April 2019.
  • 3 Patlewicz, G; et al. (Jan 2019). “A Chemical Category-Based Prioritization Approach for Selecting 75 Per- and Polyfluoroalkyl Substances (PFAS) for Tiered Toxicity and Toxicokinetic Testing”. Environmental Health Perspectives. 127 (1): 014501. Bibcode :2019EnvHP.127a4501P. doi :10.1289/EHP4555. PMC 6378680. PMID 30632786.
  • 4 Williams, Antony J.; Grulke, Christopher M.; Edwards, Jeff; McEachran, Andrew D.; Mansouri, Kamel; Baker, Nancy C.; Patlewicz, Grace; Shah, Imran; Wambaugh, John F. (2017-11-28). “The CompTox Chemistry Dashboard: a community data resource for environmental chemistry”. Journal of Cheminformatics. 9 (1): 61. doi :10.1186/s13321-017-0247-6. ISSN 1758-2946. PMC 5705535. PMID 29185060.
  • 5 a b US EPA, ORD (2015-08-21). “Toxicity Forecasting”. US EPA. Retrieved 2019-04-22.
  • 6 US EPA, ORD (2017-11-01). “Exploring ToxCast Data”. US EPA. Retrieved 2019-04-22.
  • 7 US EPA, OCSPP (2015-08-14). “Endocrine Disruptor Screening Program (EDSP) in the 21st Century”. US EPA. Retrieved 2019-04-22.
  • 8 US EPA, ORD (2016-08-04). “Chemical and Products Database (CPDat)”. US EPA. Retrieved 2019-04-22.
  • 9 US EPA, ORD (2018-04-30). “Structure Identification Using the EPA’s CompTox Chemistry Dashboard”. US EPA. Archived from the original on April 23, 2019. Retrieved 2019-04-23.
  • 10 US EPA, ORD (2018-09-25). “New GenRA Module in EPA’s CompTox Dashboard Will Help Predict Potential Chemical Toxicity”. US EPA. Retrieved 2019-04-23.
  • 11 Baker, N; et al. (Dec 2017). “Abstract Sifter: a comprehensive front-end system to PubMed”. F1000Research. 6: 2164. doi :10.12688/f1000research.12865.1. PMC 5801564. PMID 29479422.
  • 12 McEachran, AD; Sobus JR C; Williams AJ (Dec 2016). “Identifying known unknowns using the US EPA’s CompTox Chemistry Dashboard”. Analytical and Bioanalytical Chemistry. 409 (7): 1729–1735. doi :10.1007/s00216-016-0139-z. PMID 27987027. S2CID 31754962.
  • 13 McEachran, AD; et al. (Aug 2018). ““MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies”. Journal of Cheminformatics. 10 (1): 45. doi :10.1186/s13321-018-0299-2. PMC 6117229. PMID 30167882.